FMO DATABASE

FMODB ID: MRGNZ

Calculation Name: 2C4N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | magnesium ion

Ligand 3-letter code: PO4 | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C4N

Chain ID: A

ChEMBL ID:

UniProt ID: P0AF24

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	250
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3101490.315103
FMO2-HF: Nuclear repulsion	3005475.86289
FMO2-HF: Total energy	-96014.452213
FMO2-MP2: Total energy	-96291.984467

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-256.003	-257.228	29.1	-13.211	-14.665	-0.112

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.734 / q_NPA : 0.857

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.032	0.024	3.577	-8.723	-6.934	0.008	-0.833	-0.964	-0.002
4	A	4	LYS	1	0.793	0.878	2.499	47.631	45.189	7.815	-1.831	-3.542	0.013
194	A	194	GLU	-1	-0.842	-0.916	3.134	-48.382	-47.789	0.086	-0.208	-0.472	-0.001
195	A	195	GLU	-1	-0.832	-0.899	1.820	-140.672	-142.057	21.191	-10.265	-9.541	-0.122
196	A	196	THR	0	-0.007	-0.010	3.993	9.578	9.798	0.000	-0.074	-0.146	0.000
5	A	5	ASN	0	0.006	-0.007	6.796	5.824	5.824	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.044	0.019	9.762	-1.935	-1.935	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.034	-0.011	12.630	1.712	1.712	0.000	0.000	0.000	0.000
8	A	8	CYS	0	0.001	0.001	14.979	-0.437	-0.437	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.812	-0.897	18.061	-13.168	-13.168	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.037	0.018	21.073	0.087	0.087	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.857	-0.913	24.461	-10.892	-10.892	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.025	0.011	26.447	-0.080	-0.080	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.064	-0.012	20.845	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.017	-0.007	21.483	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.044	0.005	25.413	0.412	0.412	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.026	-0.016	28.949	0.092	0.092	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.847	-0.922	31.792	-8.555	-8.555	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.021	-0.019	32.802	-0.366	-0.366	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.017	0.021	33.886	0.175	0.175	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.084	0.044	29.351	-0.250	-0.250	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.036	-0.008	26.367	0.328	0.328	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.005	-0.021	28.177	-0.208	-0.208	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.036	0.018	25.988	-0.304	-0.304	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.006	0.000	24.007	-0.502	-0.502	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.002	-0.004	23.534	-0.453	-0.453	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.902	-0.949	22.611	-12.738	-12.738	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.012	0.001	17.026	-0.607	-0.607	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.010	-0.015	18.904	-0.883	-0.883	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.013	0.007	19.341	-0.850	-0.850	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.061	0.036	18.417	-0.308	-0.308	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.031	-0.017	14.158	-1.102	-1.102	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.061	-0.034	15.158	-0.659	-0.659	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.910	-0.947	17.190	-14.276	-14.276	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.713	0.833	11.845	21.455	21.455	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.037	-0.012	12.219	-1.190	-1.190	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.044	-0.013	9.495	-0.991	-0.991	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.051	-0.020	10.526	1.598	1.598	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.051	0.021	12.905	-1.290	-1.290	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.069	-0.049	15.725	1.040	1.040	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.009	0.016	17.663	-0.360	-0.360	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.004	-0.017	18.675	0.587	0.587	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.039	0.012	21.501	0.378	0.378	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.000	-0.033	24.759	-0.531	-0.531	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.031	-0.001	26.429	0.346	0.346	0.000	0.000	0.000	0.000
45	A	45	PRO	0	-0.025	-0.007	29.263	-0.138	-0.138	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.003	-0.021	30.828	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.008	0.018	30.643	0.080	0.080	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.034	-0.052	30.472	-0.354	-0.354	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.044	0.013	27.781	-0.127	-0.127	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.017	0.022	28.500	0.079	0.079	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.868	-0.915	31.587	-9.128	-9.128	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.036	-0.014	26.552	0.120	0.120	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.047	0.026	28.429	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.011	0.001	29.501	0.073	0.073	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.736	0.865	29.860	10.610	10.610	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.028	-0.002	24.959	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.058	0.038	30.091	0.086	0.086	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.100	-0.065	32.019	0.336	0.336	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.062	-0.028	31.717	0.247	0.247	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.021	-0.002	32.437	-0.095	-0.095	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.046	-0.027	26.113	-0.270	-0.270	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.909	-0.954	28.352	-10.259	-10.259	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.006	-0.005	23.479	-0.473	-0.473	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.001	-0.007	23.057	0.437	0.437	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.815	-0.915	24.742	-11.031	-11.031	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.045	-0.028	22.705	-0.214	-0.214	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.061	0.042	19.373	-0.481	-0.481	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.005	0.020	20.650	-0.602	-0.602	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.074	-0.092	20.344	-0.183	-0.183	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.072	0.034	22.878	-0.142	-0.142	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.017	-0.015	25.121	-0.132	-0.132	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.021	0.007	26.337	0.095	0.095	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.009	0.027	24.989	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.038	0.035	22.897	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	75	THR	0	-0.004	-0.032	24.165	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.013	0.006	27.478	0.181	0.181	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.785	-0.867	23.084	-12.912	-12.912	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.068	-0.031	24.450	-0.195	-0.195	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.015	-0.016	25.627	0.155	0.155	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.850	0.910	26.561	11.605	11.605	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.887	0.946	20.383	14.495	14.495	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.055	0.007	27.311	0.260	0.260	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.910	-0.947	30.618	-8.666	-8.666	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.006	0.000	34.001	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.823	0.909	31.725	9.496	9.496	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.924	0.983	37.079	7.563	7.563	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.019	-0.001	37.009	-0.130	-0.130	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.043	0.033	39.119	0.154	0.154	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.031	-0.022	36.897	-0.210	-0.210	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.009	0.001	38.534	0.223	0.223	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.046	-0.003	37.317	-0.247	-0.247	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.813	-0.882	37.892	-7.552	-7.552	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.013	0.005	36.791	-0.237	-0.237	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.039	0.017	32.089	0.031	0.031	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.031	0.017	31.647	-0.151	-0.151	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.006	0.002	33.636	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.018	0.011	33.740	0.174	0.174	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.894	-0.962	29.074	-10.766	-10.766	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.001	0.001	31.900	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	100	TYR	0	0.028	0.011	33.797	0.060	0.060	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.913	0.957	32.073	9.698	9.698	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.014	0.010	30.501	-0.265	-0.265	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.027	-0.014	31.937	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	104	PHE	0	-0.022	-0.014	32.300	0.129	0.129	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.056	-0.025	37.041	0.211	0.211	0.000	0.000	0.000	0.000
106	A	106	ILE	0	0.007	0.002	38.286	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.047	-0.037	41.353	0.259	0.259	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.836	-0.906	43.592	-6.784	-6.784	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.012	-0.003	46.280	0.110	0.110	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.033	-0.024	45.935	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.022	0.003	41.112	-0.087	-0.087	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.770	-0.880	37.943	-8.087	-8.087	0.000	0.000	0.000	0.000
113	A	113	PHE	0	-0.057	-0.041	32.261	-0.195	-0.195	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.008	-0.004	36.924	0.262	0.262	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.003	0.004	33.023	-0.247	-0.247	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.008	-0.005	34.828	0.237	0.237	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.046	0.001	33.552	-0.382	-0.382	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.857	-0.952	34.604	-8.421	-8.421	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.096	-0.069	36.593	0.087	0.087	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.948	0.969	40.204	7.740	7.740	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.018	0.003	43.165	0.245	0.245	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.041	-0.028	41.668	0.179	0.179	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.008	-0.007	44.412	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.022	0.007	46.981	-0.108	-0.108	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.859	-0.935	48.927	-6.293	-6.293	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.025	0.009	43.825	-0.135	-0.135	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.005	0.008	44.290	-0.091	-0.091	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.007	0.007	45.365	-0.149	-0.149	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.879	0.926	46.324	6.512	6.512	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.035	0.018	41.343	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	ALA	0	-0.002	0.003	42.848	-0.122	-0.122	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.012	0.013	44.456	-0.025	-0.025	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.023	0.001	42.818	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.024	-0.001	39.274	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.022	0.012	41.694	-0.092	-0.092	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.121	-0.062	44.672	0.123	0.123	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.018	0.013	41.362	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.014	0.024	39.824	-0.203	-0.203	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.879	0.926	30.891	9.639	9.639	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.018	0.016	35.579	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.030	-0.012	29.998	-0.308	-0.308	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.031	0.014	31.051	0.349	0.349	0.000	0.000	0.000	0.000
143	A	143	THR	0	0.024	-0.004	29.136	-0.263	-0.263	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.032	-0.037	27.726	-0.378	-0.378	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.040	0.019	27.492	0.429	0.429	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.813	-0.876	29.069	-10.909	-10.909	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.001	-0.015	31.713	0.238	0.238	0.000	0.000	0.000	0.000
148	A	148	HIS	1	0.893	0.937	34.787	9.283	9.283	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.059	0.047	34.339	-0.339	-0.339	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.882	0.927	35.455	8.507	8.507	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.013	0.008	37.034	0.222	0.222	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.004	-0.014	38.715	-0.152	-0.152	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.017	-0.004	39.108	0.139	0.139	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.039	0.011	38.848	-0.235	-0.235	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.042	0.035	34.457	-0.098	-0.098	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.007	0.033	32.835	0.109	0.109	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.100	0.062	34.192	0.152	0.152	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.057	-0.040	35.008	0.201	0.201	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.060	-0.014	37.960	0.247	0.247	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.018	0.005	35.695	0.138	0.138	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.013	0.014	38.137	0.178	0.178	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.013	-0.003	39.889	0.146	0.146	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.007	0.004	39.744	0.147	0.147	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.874	-0.935	36.390	-8.856	-8.856	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.866	0.932	40.539	7.701	7.701	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.014	0.001	43.894	0.132	0.132	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.025	-0.028	41.772	0.047	0.047	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.012	0.007	42.588	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.786	0.881	36.783	8.177	8.177	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.951	0.969	34.278	9.147	9.147	0.000	0.000	0.000	0.000
171	A	171	PRO	0	-0.014	0.009	32.843	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.016	-0.018	23.973	-0.229	-0.229	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.021	-0.025	28.327	0.097	0.097	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.023	-0.012	24.381	-0.471	-0.471	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.020	0.004	23.614	-0.654	-0.654	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.786	0.886	20.735	14.091	14.091	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.006	-0.009	21.916	0.697	0.697	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.031	-0.006	21.145	-0.777	-0.777	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.060	0.010	16.920	-0.252	-0.252	0.000	0.000	0.000	0.000
180	A	180	TRP	0	-0.034	-0.001	17.392	-0.875	-0.875	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.030	0.011	18.881	-0.343	-0.343	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.034	0.032	13.699	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.960	0.978	9.988	25.364	25.364	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.066	-0.019	15.540	-0.286	-0.286	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.041	0.015	15.970	0.130	0.130	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.002	0.005	9.682	-0.107	-0.107	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.035	-0.028	13.043	-1.253	-1.253	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.829	0.928	15.333	15.299	15.299	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.038	-0.001	11.765	0.587	0.587	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.091	-0.038	12.794	-0.473	-0.473	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.009	0.021	8.992	-1.336	-1.336	0.000	0.000	0.000	0.000
192	A	192	HIS	0	-0.006	-0.009	5.498	3.648	3.648	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.020	-0.019	6.790	0.533	0.533	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.034	0.038	7.746	-0.599	-0.599	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.045	-0.027	10.259	1.775	1.775	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.023	0.009	13.819	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.017	-0.007	16.683	0.506	0.506	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.728	-0.852	19.848	-12.769	-12.769	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.008	0.016	22.580	0.457	0.457	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.059	0.006	20.652	-0.653	-0.653	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.920	0.953	21.807	11.131	11.131	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.047	-0.034	22.830	0.077	0.077	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.718	-0.854	18.725	-15.380	-15.380	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.020	0.017	16.631	-0.961	-0.961	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.018	0.005	16.730	-0.867	-0.867	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.001	0.000	17.944	-0.378	-0.378	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.012	-0.001	13.996	-0.727	-0.727	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.017	0.009	12.792	-1.551	-1.551	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.051	-0.034	13.528	-0.626	-0.626	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.057	-0.020	13.493	0.267	0.267	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.026	-0.008	10.098	-1.360	-1.360	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.034	-0.020	8.161	-3.811	-3.811	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.898	-0.940	6.619	-39.343	-39.343	0.000	0.000	0.000	0.000
217	A	217	THR	0	-0.042	-0.036	9.370	2.454	2.454	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.014	0.003	13.158	0.147	0.147	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.028	-0.006	15.775	0.482	0.482	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.001	-0.001	19.449	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.041	-0.024	22.136	0.343	0.343	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.024	-0.020	25.442	0.376	0.376	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.005	-0.008	27.207	0.330	0.330	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.122	-0.055	26.945	0.330	0.330	0.000	0.000	0.000	0.000
225	A	225	SER	0	-0.071	-0.027	24.678	0.139	0.139	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.011	-0.006	26.582	-0.128	-0.128	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.019	-0.011	24.458	-0.400	-0.400	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.879	-0.938	26.120	-10.671	-10.671	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.850	-0.902	26.631	-11.108	-11.108	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.027	-0.030	22.097	-0.438	-0.438	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.926	-0.954	24.312	-11.913	-11.913	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.075	-0.046	26.763	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	233	MET	0	-0.068	-0.014	22.667	0.078	0.078	0.000	0.000	0.000	0.000
234	A	234	PRO	0	-0.039	-0.015	22.459	-0.169	-0.169	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.009	0.002	17.448	-0.395	-0.395	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.881	0.918	17.624	14.476	14.476	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.008	0.001	16.053	-0.945	-0.945	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.021	0.007	11.459	0.204	0.204	0.000	0.000	0.000	0.000
239	A	239	TRP	0	0.009	0.009	9.299	0.557	0.557	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.021	-0.022	15.992	0.291	0.291	0.000	0.000	0.000	0.000
241	A	241	TYR	0	0.061	0.040	16.040	0.256	0.256	0.000	0.000	0.000	0.000
242	A	242	PRO	0	0.013	0.003	21.807	0.215	0.215	0.000	0.000	0.000	0.000
243	A	243	SER	0	-0.013	-0.016	23.993	0.346	0.346	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.064	0.011	20.521	-0.412	-0.412	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.047	-0.013	21.488	-0.452	-0.452	0.000	0.000	0.000	0.000
246	A	246	GLU	-1	-0.950	-0.974	22.274	-12.730	-12.730	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.072	-0.019	16.078	-0.544	-0.544	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.903	-0.952	16.885	-17.740	-17.740	0.000	0.000	0.000	0.000
249	A	249	VAL	0	-0.081	-0.037	12.565	-0.589	-0.589	0.000	0.000	0.000	0.000
250	A	250	ILE	-1	-0.826	-0.879	11.276	-26.187	-26.187	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)